2,6-dihydroxy-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}benzamide

• ChemBase ID: 555831
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(n(ccn1)CCCNC(=O)c1c(O)cccc1O)C(C)C
• Canonical SMILES: O=C(c1c(O)cccc1O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C16H21N3O3/c1-11(2)15-17-8-10-19(15)9-4-7-18-16(22)14-12(20)5-3-6-13(14)21/h3,5-6,8,10-11,20-21H,4,7,9H2,1-2H3,(H,18,22)
• InChIKey: XKDOWLGMAOXBDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}benzamide
• IUPAC Traditional name: 2,6-dihydroxy-N-[3-(2-isopropylimidazol-1-yl)propyl]benzamide
• Synonyms: 2,6-dihydroxy-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.086637
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1011953
• LogD (pH = 7.4): 2.8263924
• Log P: 2.7405238
• Molar Refractivity: 84.4429 cm^3
• Polarizability: 31.771955 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.61
• LOG S: -3.06
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6